A DFT study of the chemical and optical properties of 7-atom Ag-X [X = Li, Na] nanoalloys for potential applications in opto-electronics and catalysis

In this paper, Ag atoms are substituted by X (Li, Na) atoms to form Ag m X (7− m ) clusters to explore their electronic, chemical and optical properties in the framework of density functional theory (DFT). The clusters are geometrically optimized without imposing symmetry and later, vibrational anal...

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Bibliographic Details
Published in:RSC advances 2015-01, Vol.5 (119), p.98583-98592
Main Authors: Debnath, Shaikat, Said, Suhana Mohd, Rabilloud, Franck, Chatterjee, Abhijit, Roslan, Muhammad Faris, Mainal, Azizah, Mahmood, Mohamad Syafie
Format: Article
Language:English
Subjects:
Absorption spectra
Chemical Sciences
Clusters
Doping
Electronics
Engineering Sciences
Lithium
Mathematical analysis
Optical properties
Optoelectronic devices
Physics
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Summary:In this paper, Ag atoms are substituted by X (Li, Na) atoms to form Ag m X (7− m ) clusters to explore their electronic, chemical and optical properties in the framework of density functional theory (DFT). The clusters are geometrically optimized without imposing symmetry and later, vibrational analysis is carried out to test the stability of the optimized structures. The calculation of ionization potential and electron affinity asserted that the Li and Na doped bimetallic clusters (especially, Ag 4 Li 3 and Ag 3 Li 4 ) are very stable in the neutral state, but their anions are expected to be very reactive. The calculated absorption spectra of the Ag m X 7− m clusters have revealed that the doping of Li and Na has made the absorption band wider with regards to undoped Ag 7 clusters. Therefore, this work suggests that Li and Na doping (especially, Ag 4 X 3 , Ag 3 X 4 and Ag 2 X 5 clusters) will result in improvement of the absorption band in the 1-5 eV range, which is the prime absorption band for opto-electronic devices such as solar cells. In this paper, Ag atoms are substituted by X (Li, Na) atoms to form Ag m X (7− m ) clusters to explore their electronic, chemical and optical properties in the framework of density functional theory (DFT).
ISSN:2046-2069
2046-2069
DOI:10.1039/c5ra12428j